Abstract
The outstanding physical properties of dots-in-host (QD@Host) hetero semiconductors demand detailed methods to fundamentally understand the best routes to optimize their potentialities for different applications. In this work, a 4-band k.p-based method was developed for rock-salt quantum dots (QDs) that describes the complete optical properties of arbitrary QD@Host systems, trailblazing the way for the full optoelectronic analysis of quantum-structured solar cells. Starting with the determination of the QD bandgap and validation against well-established literature results, the electron transition rate is then computed and analyzed against the main system parameters. This is followed by a multiparameter optimization, considering intermediate band solar cells as a promising application, where the best QD configuration was determined, together with the corresponding QD@Host absorption spectrum, in view of attaining the theoretical maximum efficiency (∼50%) of this photovoltaic technology. The results show the creation of pronounced sub-bandgap absorption due to the electronic transitions from/to the quantum-confined states, which enables a much broader exploitation of the sunlight spectrum.